(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine

C23H27ClN6 — CID 143884716

IUPAC(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
SMILESC1CCNC1.NCc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C19H18ClN5.C4H9N/c20-17-11-22-19-24-15-3-1-2-12(8-15)4-5-13-9-16(23-18(17)25-19)7-6-14(13)10-21;1-2-4-5-3-1/h1-3,6-9,11H,4-5,10,21H2,(H2,22,23,24,25);5H,1-4H2
InChIKeyXEBXSNZJMJHXCY-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.54
Rot. Bonds1

About (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine

(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine (PubChem CID 143884716) has the molecular formula C23H27ClN6 and a molecular weight of 422.96 g/mol. Its IUPAC name is (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine.

Molecular Properties

Compound Name(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
PubChem CID143884716
Molecular FormulaC23H27ClN6
Molecular Weight422.96 g/mol
Exact Mass422.20
IUPAC Name(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
SMILESC1CCNC1.NCc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C19H18ClN5.C4H9N/c20-17-11-22-19-24-15-3-1-2-12(8-15)4-5-13-9-16(23-18(17)25-19)7-6-14(13)10-21;1-2-4-5-3-1/h1-3,6-9,11H,4-5,10,21H2,(H2,22,23,24,25);5H,1-4H2
InChIKeyXEBXSNZJMJHXCY-UHFFFAOYSA-N
XLogP4.54
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine?
The IUPAC name of (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine (CID 143884716) is (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine.
What is the SMILES notation for (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine?
The canonical SMILES for (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine is C1CCNC1.NCc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.
What is the InChIKey of (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine?
The InChIKey is XEBXSNZJMJHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5.C4H9N/c20-17-11-22-19-24-15-3-1-2-12(8-15)4-5-13-9-16(23-18(17)25-19)7-6-14(13)10-21;1-2-4-5-3-1/h1-3,6-9,11H,4-5,10,21H2,(H2,22,23,24,25);5H,1-4H2.
What are the key properties of (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine?
(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine has a molecular weight of 422.96 g/mol, XLogP of 4.54, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine is sourced from PubChem (CID 143884716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).